CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193857_s0 (107182)

Formula C₁₀H₁₆O₉

MW 280.23

InChIKey DKIKASFWBVYGMH-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP -2.2416

PSA 153.75

MR 57.269

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.30753

PM7_Total_Energy_ev -4102.44639

PM7_Electronic_Energy_ev -27353.3287

PM7_Dipole_Debye 4.78867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.567

PM7_LUMO_Energy_ev 0.293

PM7_COSMO_Area_square_ang 265.32

PM7_COSMO_Volue_cubic_ang 307.4

PM7_Electron_Affinity_ev -0.293

PM7_Ionization_Energy_ev 10.567

PM7_Energy_Gap_ev 10.86

PM7_Global_Hardness_ev 5.43

PM7_Global_Softness_ev 0.1841620626151013

PM7_Chemical_Potential_ev -5.137

PM7_Electronigativity_ev 5.137

PM7_Back_Donation_Energy_ev -1.3575

PM7_Electrophilicity_ev 2.429905064456722

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-6-[(1~{S})-1-carboxypropoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC(C(=O)O)CC)O)O)O)O

Canonical_SMILES CC[C@@H](C(=O)O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C10H16O9/c1-2-3(8(14)15)18-10-6(13)4(11)5(12)7(19-10)9(16)17/h3-7,10-13H,2H2,1H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C10H16O9/c1-2-3(8(14)15)18-10-6(13)4(11)5(12)7(19-10)9(16)17/h3-7,10-13H,2H2,1H3,(H,14,15)(H,16,17)/t3-,4+,5-,6-,7-,10-/m0/s1

AuxInfo 1/1/N:8,9,10,5,4,6,3,2,1,7,17,16,18,12,15,11,14,19,13/E:(14,15)(16,17)/F:8,9,10,5,4,6,3,2,1,7,17,16,18,15,12,14,11,19,13/rA:35cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;;s8;s2s9;d1;d2;s3s7;s1;s2;s4;s5;s6;s7s10;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;/rC:-2.5903,1.1954,0;.6206,3.7251,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.4356,2.688,0;2.4973,3.0337,0;1.5589,3.3794,0;-3.2346,1.9602,0;-.148,3.0853,0;0,2.0104,0;-2.9305,.2551,0;.4508,4.7106,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.2628,2.2188,0;3.6085,3.1571,0;3.9048,2.5151,0;2.6701,3.5028,0;2.3244,2.5645,0;1.7318,3.8485,0;-3.4227,.1673,0;-.0184,4.8834,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI193857_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193857_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193857_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193857_s0.sdf

Formula	C₁₀H₁₆O₉
MW	280.23
InChIKey	DKIKASFWBVYGMH-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	-2.2416
PSA	153.75
MR	57.269
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.30753
PM7_Total_Energy_ev	-4102.44639
PM7_Electronic_Energy_ev	-27353.3287
PM7_Dipole_Debye	4.78867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.567
PM7_LUMO_Energy_ev	0.293
PM7_COSMO_Area_square_ang	265.32
PM7_COSMO_Volue_cubic_ang	307.4
PM7_Electron_Affinity_ev	-0.293
PM7_Ionization_Energy_ev	10.567
PM7_Energy_Gap_ev	10.86
PM7_Global_Hardness_ev	5.43
PM7_Global_Softness_ev	0.1841620626151013
PM7_Chemical_Potential_ev	-5.137
PM7_Electronigativity_ev	5.137
PM7_Back_Donation_Energy_ev	-1.3575
PM7_Electrophilicity_ev	2.429905064456722
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-6-[(1~{S})-1-carboxypropoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC(C(=O)O)CC)O)O)O)O
Canonical_SMILES	CC[C@@H](C(=O)O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H16O9/c1-2-3(8(14)15)18-10-6(13)4(11)5(12)7(19-10)9(16)17/h3-7,10-13H,2H2,1H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C10H16O9/c1-2-3(8(14)15)18-10-6(13)4(11)5(12)7(19-10)9(16)17/h3-7,10-13H,2H2,1H3,(H,14,15)(H,16,17)/t3-,4+,5-,6-,7-,10-/m0/s1
AuxInfo	1/1/N:8,9,10,5,4,6,3,2,1,7,17,16,18,12,15,11,14,19,13/E:(14,15)(16,17)/F:8,9,10,5,4,6,3,2,1,7,17,16,18,15,12,14,11,19,13/rA:35cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;;s8;s2s9;d1;d2;s3s7;s1;s2;s4;s5;s6;s7s10;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;/rC:-2.5903,1.1954,0;.6206,3.7251,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.4356,2.688,0;2.4973,3.0337,0;1.5589,3.3794,0;-3.2346,1.9602,0;-.148,3.0853,0;0,2.0104,0;-2.9305,.2551,0;.4508,4.7106,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.2628,2.2188,0;3.6085,3.1571,0;3.9048,2.5151,0;2.6701,3.5028,0;2.3244,2.5645,0;1.7318,3.8485,0;-3.4227,.1673,0;-.0184,4.8834,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI193857_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193857_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193857_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193857_s0.sdf